MolNFT v1 · #167778 · protein
Crystal structure of eis from mycobacterium tuberculosis in complex with inhibitor SGT1354
6VV0 · N-acetyltransferase eis: “Crystal structure of eis from mycobacterium tuberculosis in complex with inhibitor SGT1354”. X-ray diffraction, 2 ligands (RMV, SO4), 3 pockets (best druggability 0.78). MolNFT v1 #167778 on GenesisL1: 3D…
- PDB
- 6VV0
- Type
- protein
- Length
- 396 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- N-acetyltransferase eis
- EC
- 2.3.1.-
- UniProt
- P9WFK7
- Ligands
- RMV, SO4
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | N-acetyltransferase eis (EC 2.3.1.-) | protein | 396 | 30% helix, 31% strand | P9WFK7 |
Ligands and binding sites
- RMV · 2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino) ethyl]acetamide · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- DMS · Dimethyl sulfoxide · additive · 3 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1068 | 0.78 | 0.79 | 98 | RMV, PEG, DMS |
| 2 | 63 | 0.32 | 0.76 | 14 | empty |
| 3 | 61 | 0.32 | 0.76 | 20 | PEG, DMS |
Compared structures
- 6VV0 · Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1354 · the same entry in another collection · chain A against A, TM-score 1.00
- P9WFK7 · AlphaFold monomer V2.0 prediction for N-acetyltransferase eis (P9WFK7) · a predicted model of the same protein · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P9WFK7
- Elsewhere: RCSB PDB 6VV0 · PDBe 6VV0 · UniProt P9WFK7
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